ETHYL 3-OXO-3-(2-(TRIFLUOROMETHOXY)PHENYL)PROPANOATE

The Benzenepropanoic acid, β-oxo-2-(trifluoromethoxy)-, ethyl ester has the CAS registry number 334778-38-0. This chemical's molecular formula is C₁₂H₁₁F₃O₄ and molecular weight is 276.21. What's more, its systematic name is ethyl 3-oxo-3-[2-(trifluoromethoxy)phenyl]propanoate.

Physical properties of Benzenepropanoic acid, β-oxo-2-(trifluoromethoxy)-, ethyl ester are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 139; (6)ACD/BCF (pH 7.4): 138; (7)ACD/KOC (pH 5.5): 1188; (8)ACD/KOC (pH 7.4): 1183; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 59.09 cm³; (15)Molar Volume: 214.36 cm³; (16)Polarizability: 23.425×10^-24cm³; (17)Surface Tension: 33.792 dyne/cm; (18)Density: 1.289 g/cm³; (19)Flash Point: 117.432 °C; (20)Enthalpy of Vaporization: 51.519 kJ/mol; (21)Boiling Point: 276.671 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25°C.

Preparation of Benzenepropanoic acid, β-oxo-2-(trifluoromethoxy)-, ethyl ester: this chemical can be prepared by chlorocarbonyl-acetic acid ethyl ester and phenyl-trifluoromethyl ether at the temperature of -75 °C. This reaction will need reagents sec-butyllithium, N,N,N',N'-tetramethylethylenediamine and solvents cyclohexane, tetrahydrofuran with the reaction time of 2 hours. The yield is about 52%.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1ccccc1C(=O)CC(=O)OCC
(2)InChI: InChI=1S/C12H11F3O4/c1-2-18-11(17)7-9(16)8-5-3-4-6-10(8)19-12(13,14)15/h3-6H,2,7H2,1H3
(3)InChIKey: LBGLHTJPJUBPRA-UHFFFAOYSA-N